1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]piperidin-4-amine

• ChemBase编号: 844552
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: n1c(nc(cc1N1CCC(N[C@H]2CNCCC2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC(CC1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C20H34N6/c1-2-16-14-19(24-20(23-16)26-10-3-4-11-26)25-12-7-17(8-13-25)22-18-6-5-9-21-15-18/h14,17-18,21-22H,2-13,15H2,1H3/t18-/m1/s1
• InChIKey: MBLYMQDIBDDQRN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-N-[(3R)-piperidin-3-yl]piperidin-4-amine
• 别名: (3R)-N-[1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8892546
• LogD (pH = 7.4): -0.43898025
• Log P: 2.5216894
• 摩尔折射率: 108.6904 cm^3
• 极化性: 41.06784 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.17
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5